ORCA
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Program description
ORCA is a quantum-chemical program package for performing ab-initio, DFT and semi-empirical SCF-MO calculations. The software was developed at the Chair of Theoretical Chemistry at the University of Bonn under the direction of Prof. Neese. The quantum chemical calculations can be performed in parallel as well as serially.
Availability
At the computer center of the University of Kiel the program package ORCA in version 2.8.0 is available on the Linux cluster.
Use
To work with the ORCA program package, some environment variables must be set. This is done with the command:
module load orca2.8
Notes on performing calculations across nodes:
For the execution of cross-node calculations, the nodes involved must be able to communicate with each other without a password query. More information about this is to find on an additional MPI page
An additional line must be inserted into the batch script before the program call, which writes the names of the batch nodes involved into a file:
cat $PBS_NODESFILE > myinput.nodes
/cluster/Software/Dorca2.8.0/orca_x86_64_exe_r2131/orca myinput.inp > myputput.out
Documentation
User manual in pdf format
Contact
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